06E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C27 | doub | 1.21Å | 1.24Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.50Å | |
| C31 | C32 | sing | 1.53Å | 1.50Å | |
| C32 | N17 | sing | 1.47Å | 1.47Å | |
| N17 | C33 | sing | 1.47Å | 1.42Å | |
| C33 | C34 | sing | 1.51Å | 1.51Å | |
| N20 | C41 | doub | 1.31Å | 1.34Å | Aromatic |
| N20 | C42 | sing | 1.34Å | 1.34Å | Aromatic |
| C41 | C40 | sing | 1.39Å | 1.39Å | Aromatic |
| N19 | C34 | doub | 1.30Å | 1.32Å | |
| N19 | C36 | sing | 1.36Å | 1.35Å | |
| C34 | N18 | sing | 1.36Å | 1.36Å | |
| BR | C40 | sing | 1.89Å | 1.89Å | |
| C42 | C36 | sing | 1.47Å | 1.39Å | Aromatic |
| C42 | C38 | doub | 1.39Å | 1.40Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| N18 | C35 | sing | 1.35Å | 1.38Å | |
| C38 | C39 | sing | 1.40Å | 1.38Å | Aromatic |
| C38 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C37 | C35 | sing | 1.42Å | 1.44Å | |
| C37 | S | sing | 1.75Å | 1.72Å | Aromatic |
| C35 | O | doub | 1.22Å | 1.21Å | |
| C28 | H2 | sing | 1.09Å | 1.10Å | |
| C28 | H3 | sing | 1.09Å | 1.10Å | |
| C29 | H4 | sing | 1.09Å | 1.10Å | |
| C29 | H5 | sing | 1.09Å | 1.10Å | |
| C30 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C31 | H8 | sing | 1.09Å | 1.10Å | |
| C31 | H9 | sing | 1.09Å | 1.10Å | |
| C32 | H10 | sing | 1.09Å | 1.10Å | |
| C32 | H11 | sing | 1.09Å | 1.10Å | |
| N17 | H12 | sing | 1.01Å | 1.00Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C41 | H16 | sing | 1.08Å | 1.08Å | |
| C39 | H17 | sing | 1.08Å | 1.08Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C27 | OXT | sing | 1.34Å | 1.35Å | |
| OXT | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C27 | C28 | 121.5° | 120.0° |
| O1 | C27 | OXT | 123.2° | 120.0° |
| C27 | C28 | C29 | 113.8° | 109.5° |
| C27 | C28 | H2 | 108.4° | 109.5° |
| C27 | C28 | H3 | 108.4° | 109.4° |
| C28 | C27 | OXT | 115.3° | 120.0° |
| C28 | C29 | C30 | 113.3° | 109.5° |
| C29 | C28 | H2 | 108.4° | 109.5° |
| C29 | C28 | H3 | 108.4° | 109.5° |
| C28 | C29 | H4 | 108.5° | 109.5° |
| C28 | C29 | H5 | 108.5° | 109.5° |
| C29 | C30 | C31 | 113.6° | 109.5° |
| C30 | C29 | H4 | 108.5° | 109.5° |
| C30 | C29 | H5 | 108.5° | 109.5° |
| C29 | C30 | H6 | 108.5° | 109.4° |
| C29 | C30 | H7 | 108.4° | 109.5° |
| C30 | C31 | C32 | 113.5° | 109.5° |
| C31 | C30 | H6 | 108.4° | 109.5° |
| C31 | C30 | H7 | 108.4° | 109.5° |
| C30 | C31 | H8 | 108.5° | 109.5° |
| C30 | C31 | H9 | 108.4° | 109.4° |
| C31 | C32 | N17 | 112.0° | 109.5° |
| C32 | C31 | H8 | 108.5° | 109.5° |
| C32 | C31 | H9 | 108.5° | 109.5° |
| C31 | C32 | H10 | 108.8° | 109.5° |
| C31 | C32 | H11 | 108.8° | 109.4° |
| C32 | N17 | C33 | 112.6° | 111.0° |
| N17 | C32 | H10 | 108.8° | 109.5° |
| N17 | C32 | H11 | 108.8° | 109.5° |
| C32 | N17 | H12 | 108.7° | 111.0° |
| N17 | C33 | C34 | 111.6° | 109.4° |
| C33 | N17 | H12 | 108.7° | 111.0° |
| N17 | C33 | H14 | 109.0° | 109.5° |
| N17 | C33 | H15 | 108.9° | 109.5° |
| C33 | C34 | N19 | 117.2° | 119.0° |
| C33 | C34 | N18 | 117.9° | 119.0° |
| C34 | C33 | H14 | 108.9° | 109.4° |
| C34 | C33 | H15 | 108.9° | 109.4° |
| C41 | N20 | C42 | 117.4° | 122.2° |
| N20 | C41 | C40 | 122.4° | 121.2° |
| N20 | C41 | H16 | 118.8° | 119.5° |
| N20 | C42 | C36 | 125.2° | 127.9° |
| N20 | C42 | C38 | 122.7° | 119.5° |
| C41 | C40 | BR | 120.3° | 120.5° |
| C41 | C40 | C39 | 120.6° | 119.2° |
| C40 | C41 | H16 | 118.8° | 119.4° |
| C34 | N19 | C36 | 114.6° | 121.8° |
| N19 | C34 | N18 | 123.6° | 122.0° |
| N19 | C36 | C42 | 120.2° | 128.1° |
| N19 | C36 | C37 | 127.2° | 118.8° |
| C34 | N18 | C35 | 123.0° | 120.0° |
| C34 | N18 | H18 | 118.5° | 120.0° |
| BR | C40 | C39 | 119.1° | 120.4° |
| C36 | C42 | C38 | 112.1° | 112.6° |
| C42 | C36 | C37 | 112.6° | 113.0° |
| C42 | C38 | C39 | 119.5° | 119.3° |
| C42 | C38 | S | 112.1° | 110.7° |
| C40 | C39 | C38 | 117.4° | 118.6° |
| C40 | C39 | H17 | 121.3° | 120.7° |
| C36 | C37 | C35 | 116.1° | 118.7° |
| C36 | C37 | S | 112.6° | 111.0° |
| N18 | C35 | C37 | 115.3° | 118.7° |
| N18 | C35 | O | 120.1° | 120.7° |
| C35 | N18 | H18 | 118.5° | 120.1° |
| C39 | C38 | S | 128.4° | 130.1° |
| C38 | C39 | H17 | 121.3° | 120.7° |
| C38 | S | C37 | 90.6° | 92.8° |
| C35 | C37 | S | 131.2° | 130.4° |
| C37 | C35 | O | 124.5° | 120.6° |
| H2 | C28 | H3 | 109.5° | 109.5° |
| H4 | C29 | H5 | 109.4° | 109.4° |
| H6 | C30 | H7 | 109.5° | 109.5° |
| H8 | C31 | H9 | 109.5° | 109.4° |
| H10 | C32 | H11 | 109.5° | 109.5° |
| H14 | C33 | H15 | 109.5° | 109.5° |
| C27 | OXT | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C27 | C28 | OXT | 180.0° | 179.7° |
| O1 | C27 | C28 | C29 | 39.4° | 0.3° |
| O1 | C27 | C28 | H2 | 81.3° | 119.7° |
| O1 | C27 | C28 | H3 | 160.0° | 120.3° |
| O1 | C27 | OXT | H1 | 0.0° | 0.3° |
| C27 | C28 | C29 | H2 | 120.7° | 120.0° |
| C27 | C28 | C29 | H3 | 120.6° | 120.0° |
| C27 | C28 | C29 | C30 | 77.5° | 180.0° |
| C27 | C28 | H2 | H3 | 118.0° | 120.0° |
| C27 | C28 | C29 | H4 | 43.1° | 60.0° |
| C27 | C28 | C29 | H5 | 162.0° | 60.0° |
| C28 | C27 | OXT | H1 | 180.0° | 180.0° |
| C28 | C29 | C30 | H4 | 120.6° | 120.0° |
| C28 | C29 | C30 | H5 | 120.6° | 120.0° |
| C28 | C29 | C30 | C31 | 154.4° | 180.0° |
| C29 | C28 | H2 | H3 | 118.0° | 120.0° |
| C28 | C29 | H4 | H5 | 118.3° | 120.0° |
| C28 | C29 | C30 | H6 | 85.0° | 60.0° |
| C28 | C29 | C30 | H7 | 33.8° | 60.0° |
| C29 | C28 | C27 | OXT | 140.6° | 180.0° |
| C29 | C30 | C31 | H6 | 120.6° | 119.9° |
| C29 | C30 | C31 | H7 | 120.6° | 120.0° |
| C29 | C30 | C31 | C32 | 79.0° | 180.0° |
| C30 | C29 | C28 | H2 | 161.9° | 60.0° |
| C30 | C29 | C28 | H3 | 43.2° | 60.0° |
| C30 | C29 | H4 | H5 | 118.2° | 120.1° |
| C29 | C30 | H6 | H7 | 118.1° | 120.0° |
| C29 | C30 | C31 | H8 | 160.4° | 60.0° |
| C29 | C30 | C31 | H9 | 41.6° | 60.0° |
| C30 | C31 | C32 | H8 | 120.6° | 120.0° |
| C30 | C31 | C32 | H9 | 120.6° | 120.0° |
| C30 | C31 | C32 | N17 | 176.8° | 180.0° |
| C31 | C30 | C29 | H4 | 33.8° | 60.0° |
| C31 | C30 | C29 | H5 | 85.0° | 60.0° |
| C31 | C30 | H6 | H7 | 118.1° | 120.0° |
| C30 | C31 | H8 | H9 | 118.2° | 120.0° |
| C30 | C31 | C32 | H10 | 56.4° | 60.0° |
| C30 | C31 | C32 | H11 | 62.9° | 60.0° |
| C31 | C32 | N17 | H10 | 120.4° | 120.0° |
| C31 | C32 | N17 | H11 | 120.4° | 120.0° |
| C31 | C32 | N17 | C33 | 137.2° | 180.0° |
| C32 | C31 | C30 | H6 | 41.6° | 60.0° |
| C32 | C31 | C30 | H7 | 160.4° | 60.0° |
| C32 | C31 | H8 | H9 | 118.2° | 120.0° |
| C31 | C32 | H10 | H11 | 118.9° | 120.0° |
| C31 | C32 | N17 | H12 | 102.3° | 56.0° |
| C32 | N17 | C33 | H12 | 120.5° | 124.0° |
| C32 | N17 | C33 | C34 | 148.1° | 180.0° |
| N17 | C32 | C31 | H8 | 62.6° | 60.0° |
| N17 | C32 | C31 | H9 | 56.2° | 60.0° |
| N17 | C32 | H10 | H11 | 118.8° | 120.0° |
| C32 | N17 | C33 | H14 | 91.6° | 60.0° |
| C32 | N17 | C33 | H15 | 27.8° | 60.0° |
| N17 | C33 | C34 | H14 | 120.3° | 120.0° |
| N17 | C33 | C34 | H15 | 120.3° | 120.0° |
| N17 | C33 | C34 | N19 | 100.3° | 0.3° |
| N17 | C33 | C34 | N18 | 92.6° | 180.0° |
| C33 | N17 | C32 | H10 | 16.9° | 60.0° |
| C33 | N17 | C32 | H11 | 102.4° | 60.0° |
| N17 | C33 | H14 | H15 | 119.1° | 120.1° |
| C33 | C34 | N19 | N18 | 166.3° | 179.7° |
| C33 | C34 | N19 | C36 | 162.1° | 180.0° |
| C33 | C34 | N18 | C35 | 161.1° | 179.7° |
| C34 | C33 | N17 | H12 | 27.6° | 56.0° |
| C34 | C33 | H14 | H15 | 119.0° | 120.0° |
| C33 | C34 | N18 | H18 | 18.9° | 0.0° |
| N20 | C41 | C40 | H16 | 180.0° | 179.9° |
| N20 | C41 | C40 | BR | 179.5° | 180.0° |
| C41 | N20 | C42 | C36 | 179.8° | 180.0° |
| C41 | N20 | C42 | C38 | 0.3° | 0.0° |
| N20 | C41 | C40 | C39 | 0.9° | 0.0° |
| C42 | N20 | C41 | C40 | 0.8° | 0.0° |
| N20 | C42 | C36 | N19 | 0.2° | 0.1° |
| N20 | C42 | C36 | C38 | 179.9° | 180.0° |
| N20 | C42 | C36 | C37 | 179.2° | 180.0° |
| N20 | C42 | C38 | C39 | 1.3° | 0.1° |
| N20 | C42 | C38 | S | 179.4° | 180.0° |
| C42 | N20 | C41 | H16 | 179.2° | 180.0° |
| C41 | C40 | BR | C39 | 178.6° | 180.0° |
| C41 | C40 | C39 | C38 | 0.1° | 0.0° |
| C41 | C40 | C39 | H17 | 179.8° | 180.0° |
| C34 | N19 | C36 | C42 | 179.8° | 180.0° |
| C34 | N19 | C36 | C37 | 1.0° | 0.1° |
| N19 | C34 | N18 | C35 | 5.1° | 0.5° |
| N19 | C34 | C33 | H14 | 20.0° | 119.7° |
| N19 | C34 | C33 | H15 | 139.3° | 120.3° |
| N19 | C34 | N18 | H18 | 174.9° | 179.7° |
| C36 | N19 | C34 | N18 | 4.2° | 0.3° |
| N19 | C36 | C42 | C37 | 179.0° | 179.9° |
| N19 | C36 | C42 | C38 | 179.7° | 179.9° |
| N19 | C36 | C37 | C35 | 1.4° | 0.1° |
| N19 | C36 | C37 | S | 179.5° | 179.9° |
| C34 | N18 | C35 | H18 | 180.0° | 179.7° |
| C34 | N18 | C35 | C37 | 2.2° | 0.5° |
| C34 | N18 | C35 | O | 176.2° | 179.8° |
| N18 | C34 | C33 | H14 | 147.1° | 60.0° |
| N18 | C34 | C33 | H15 | 27.8° | 60.0° |
| BR | C40 | C39 | C38 | 178.5° | 180.0° |
| BR | C40 | C41 | H16 | 0.5° | 0.0° |
| BR | C40 | C39 | H17 | 1.5° | 0.1° |
| C36 | C42 | C38 | C39 | 178.8° | 180.0° |
| C36 | C42 | C38 | S | 0.5° | 0.0° |
| C42 | C36 | C37 | C35 | 177.5° | 180.0° |
| C42 | C36 | C37 | S | 0.6° | 0.0° |
| C42 | C38 | C39 | C40 | 1.1° | 0.0° |
| C38 | C42 | C36 | C37 | 0.7° | 0.0° |
| C42 | C38 | C39 | S | 179.2° | 180.0° |
| C42 | C38 | S | C37 | 0.2° | 0.0° |
| C42 | C38 | C39 | H17 | 178.8° | 179.9° |
| C40 | C39 | C38 | H17 | 180.0° | 180.0° |
| C40 | C39 | C38 | S | 179.6° | 180.0° |
| C39 | C40 | C41 | H16 | 179.1° | 180.0° |
| C36 | C37 | C35 | N18 | 0.8° | 0.3° |
| C36 | C37 | S | C38 | 0.2° | 0.0° |
| C36 | C37 | C35 | S | 177.6° | 180.0° |
| C36 | C37 | C35 | O | 179.1° | 180.0° |
| N18 | C35 | C37 | O | 178.4° | 179.7° |
| N18 | C35 | C37 | S | 178.4° | 179.7° |
| C39 | C38 | S | C37 | 179.1° | 180.0° |
| C38 | S | C37 | C35 | 177.4° | 180.0° |
| S | C38 | C39 | H17 | 0.4° | 0.0° |
| C37 | C35 | N18 | H18 | 177.7° | 179.7° |
| S | C37 | C35 | O | 3.3° | 0.0° |
| O | C35 | N18 | H18 | 3.8° | 0.0° |
| H2 | C28 | C29 | H4 | 77.5° | 180.0° |
| H2 | C28 | C29 | H5 | 41.3° | 60.0° |
| H2 | C28 | C27 | OXT | 98.8° | 60.0° |
| H3 | C28 | C29 | H4 | 163.8° | 60.0° |
| H3 | C28 | C29 | H5 | 77.4° | 180.0° |
| H3 | C28 | C27 | OXT | 19.9° | 60.0° |
| H4 | C29 | C30 | H6 | 154.4° | 180.0° |
| H4 | C29 | C30 | H7 | 86.8° | 60.0° |
| H5 | C29 | C30 | H6 | 35.6° | 60.0° |
| H5 | C29 | C30 | H7 | 154.4° | 180.0° |
| H6 | C30 | C31 | H8 | 79.0° | 179.9° |
| H6 | C30 | C31 | H9 | 162.2° | 60.0° |
| H7 | C30 | C31 | H8 | 39.8° | 60.0° |
| H7 | C30 | C31 | H9 | 79.0° | 180.0° |
| H8 | C31 | C32 | H10 | 177.0° | 180.0° |
| H8 | C31 | C32 | H11 | 57.7° | 60.0° |
| H9 | C31 | C32 | H10 | 64.2° | 59.9° |
| H9 | C31 | C32 | H11 | 176.5° | 180.0° |
| H10 | C32 | N17 | H12 | 137.3° | 176.0° |
| H11 | C32 | N17 | H12 | 18.1° | 63.9° |
| H12 | N17 | C33 | H14 | 147.9° | 176.0° |
| H12 | N17 | C33 | H15 | 92.7° | 63.9° |
